Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 07:33:51 UTC |
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Updated at | 2022-09-02 07:33:51 UTC |
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NP-MRD ID | NP0151273 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {2,3,4-trihydroxy-5-[1-hydroxy-2-(3,4,5-trihydroxybenzoyloxy)ethyl]oxolan-2-yl}methyl 3,4,5-trihydroxybenzoate |
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Description | 2-Hydroxy-2-{3,4,5-trihydroxy-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl}ethyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. {2,3,4-trihydroxy-5-[1-hydroxy-2-(3,4,5-trihydroxybenzoyloxy)ethyl]oxolan-2-yl}methyl 3,4,5-trihydroxybenzoate is found in Cornus officinalis. 2-Hydroxy-2-{3,4,5-trihydroxy-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl}ethyl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC(COC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O InChI=1S/C21H22O15/c22-9-1-7(2-10(23)14(9)27)19(31)34-5-13(26)17-16(29)18(30)21(33,36-17)6-35-20(32)8-3-11(24)15(28)12(25)4-8/h1-4,13,16-18,22-30,33H,5-6H2 |
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Synonyms | Value | Source |
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2-Hydroxy-2-{3,4,5-trihydroxy-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl}ethyl 3,4,5-trihydroxybenzoic acid | Generator |
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Chemical Formula | C21H22O15 |
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Average Mass | 514.3920 Da |
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Monoisotopic Mass | 514.09587 Da |
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IUPAC Name | 2-hydroxy-2-{3,4,5-trihydroxy-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl}ethyl 3,4,5-trihydroxybenzoate |
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Traditional Name | 2-hydroxy-2-{3,4,5-trihydroxy-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl}ethyl 3,4,5-trihydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | OC(COC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O |
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InChI Identifier | InChI=1S/C21H22O15/c22-9-1-7(2-10(23)14(9)27)19(31)34-5-13(26)17-16(29)18(30)21(33,36-17)6-35-20(32)8-3-11(24)15(28)12(25)4-8/h1-4,13,16-18,22-30,33H,5-6H2 |
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InChI Key | QHFWAPRVWFUVQH-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Galloyl esters |
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Alternative Parents | |
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Substituents | - Galloyl ester
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- C-glycosyl compound
- Glycosyl compound
- Benzoate ester
- Pentose monosaccharide
- Benzenetriol
- Pyrogallol derivative
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monosaccharide
- Dicarboxylic acid or derivatives
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Hemiacetal
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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